Research Article
Electronic Structure and Physical-Chemistry Property Relationship for Oxazole Derivatives by Ab Initio and DFT Methods
Table 4
Energies of oxazole and methyl-substituted oxazoles.
| | Compound | System | Heat of formation (kcal/mol) | −HOMO (eV) | LUMO (eV) | ΔE (eV) | (D) |
| | 1 | Oxazole |
−1.58
|
9.534
|
4.491
|
14.024
|
1.58
| | 2 | 2-methyl oxazole |
−10.57
|
9.180
|
4.629
|
13.811
|
1.38
| | 3 | 4-methyl oxazole |
−11.22
|
9.222
|
4.678
|
13.900
|
1.35
| | 4 | 5-methyl oxazole |
−10.40
|
9.064
|
4.691
|
13.755
| | | 5 | 2,4-dimethyl oxazole |
−20.19
|
8.908
|
4.804
|
13.709
|
1.06
| | 6 | 2,5-dimethyl oxazole |
−19.32
|
8.747
|
4.801
|
13.578
|
1.88
| | 7 | 4,5-dimethyl oxazole |
−19.95
|
8.780
|
4.854
|
13.634
|
1.89
| | 8 | 2,4,5-trimethyl oxazole |
−28.86
|
8.497
|
4.956
|
13.454
|
1.57
|
|
|
ΔE and (D) by ab initio.
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